QM2
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N | C16 | doub | 1.31Å | 1.34Å | Aromatic |
N | C4 | sing | 1.35Å | 1.36Å | Aromatic |
C16 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
C8 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
C5 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
C5 | C6 | doub | 1.34Å | 1.35Å | Aromatic |
C4 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
C6 | C7 | sing | 1.48Å | 1.47Å | |
C6 | S1 | sing | 1.76Å | 1.74Å | Aromatic |
C7 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
N1 | C2 | doub | 1.33Å | 1.34Å | Aromatic |
C10 | C11 | sing | 1.51Å | 1.52Å | |
C10 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
C11 | C12 | sing | 1.53Å | 1.51Å | |
C11 | C13 | sing | 1.53Å | 1.51Å | |
C3 | C2 | sing | 1.41Å | 1.42Å | Aromatic |
C3 | S1 | sing | 1.76Å | 1.74Å | Aromatic |
C12 | C13 | sing | 1.53Å | 1.48Å | |
C2 | S | sing | 1.76Å | 1.77Å | |
C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
C1 | S | sing | 1.81Å | 1.80Å | |
C1 | C | sing | 1.51Å | 1.51Å | |
C | O1 | doub | 1.21Å | 1.23Å | |
C | O | sing | 1.34Å | 1.32Å | |
C5 | H1 | sing | 1.08Å | 1.08Å | |
O | H2 | sing | 0.97Å | 0.95Å | |
C1 | H3 | sing | 1.09Å | 1.10Å | |
C1 | H4 | sing | 1.09Å | 1.10Å | |
C16 | H5 | sing | 1.08Å | 1.08Å | |
C15 | H6 | sing | 1.08Å | 1.08Å | |
C14 | H7 | sing | 1.08Å | 1.08Å | |
C9 | H8 | sing | 1.08Å | 1.08Å | |
C8 | H9 | sing | 1.08Å | 1.08Å | |
C11 | H10 | sing | 1.09Å | 1.10Å | |
C13 | H11 | sing | 1.09Å | 1.10Å | |
C13 | H12 | sing | 1.09Å | 1.10Å | |
C12 | H13 | sing | 1.09Å | 1.10Å | |
C12 | H14 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C16 | N | C4 | 114.0° | 121.2° |
N | C16 | N1 | 128.8° | 122.5° |
N | C16 | H5 | 115.6° | 118.7° |
N | C4 | C5 | 128.4° | 129.6° |
N | C4 | C3 | 123.2° | 117.7° |
C16 | N1 | C2 | 116.1° | 120.8° |
N1 | C16 | H5 | 115.6° | 118.8° |
C9 | C8 | C7 | 120.9° | 119.8° |
C8 | C9 | C10 | 121.0° | 120.1° |
C8 | C9 | H8 | 119.5° | 119.9° |
C9 | C8 | H9 | 119.6° | 120.0° |
C8 | C7 | C6 | 120.7° | 120.1° |
C8 | C7 | C15 | 118.2° | 119.7° |
C7 | C8 | H9 | 119.6° | 120.1° |
C9 | C10 | C11 | 121.0° | 119.8° |
C9 | C10 | C14 | 118.2° | 120.3° |
C10 | C9 | H8 | 119.5° | 119.9° |
C4 | C5 | C6 | 116.2° | 115.6° |
C5 | C4 | C3 | 108.4° | 112.7° |
C4 | C5 | H1 | 121.9° | 122.2° |
C5 | C6 | C7 | 128.6° | 124.7° |
C5 | C6 | S1 | 111.5° | 110.6° |
C6 | C5 | H1 | 121.9° | 122.3° |
C4 | C3 | C2 | 116.2° | 118.9° |
C4 | C3 | S1 | 113.9° | 109.7° |
C7 | C6 | S1 | 119.8° | 124.7° |
C6 | C7 | C15 | 121.1° | 120.2° |
C6 | S1 | C3 | 89.9° | 91.5° |
C7 | C15 | C14 | 120.6° | 119.8° |
C7 | C15 | H6 | 119.7° | 120.1° |
N1 | C2 | C3 | 121.7° | 118.8° |
N1 | C2 | S | 120.3° | 120.5° |
C11 | C10 | C14 | 120.7° | 119.8° |
C10 | C11 | C12 | 121.5° | 117.5° |
C10 | C11 | C13 | 121.2° | 117.5° |
C10 | C11 | H10 | 114.6° | 115.6° |
C10 | C14 | C15 | 121.1° | 120.1° |
C10 | C14 | H7 | 119.4° | 120.0° |
C12 | C11 | C13 | 58.9° | 60.0° |
C11 | C12 | C13 | 60.6° | 60.0° |
C12 | C11 | H10 | 114.8° | 117.5° |
C11 | C12 | H13 | 119.9° | 117.5° |
C11 | C12 | H14 | 119.9° | 117.5° |
C11 | C13 | C12 | 60.5° | 60.0° |
C13 | C11 | H10 | 114.8° | 117.5° |
C11 | C13 | H11 | 119.9° | 117.5° |
C11 | C13 | H12 | 119.9° | 117.5° |
C2 | C3 | S1 | 129.8° | 131.5° |
C3 | C2 | S | 117.9° | 120.6° |
C12 | C13 | H11 | 119.9° | 117.5° |
C12 | C13 | H12 | 119.9° | 117.5° |
C13 | C12 | H13 | 119.9° | 117.5° |
C13 | C12 | H14 | 119.9° | 117.5° |
C2 | S | C1 | 101.1° | 100.0° |
C14 | C15 | H6 | 119.7° | 120.1° |
C15 | C14 | H7 | 119.4° | 119.9° |
S | C1 | C | 111.6° | 109.5° |
S | C1 | H3 | 108.9° | 109.5° |
S | C1 | H4 | 108.9° | 109.5° |
C1 | C | O1 | 123.2° | 120.0° |
C1 | C | O | 113.1° | 120.0° |
C | C1 | H3 | 109.0° | 109.5° |
C | C1 | H4 | 109.0° | 109.4° |
O1 | C | O | 123.6° | 120.0° |
C | O | H2 | 109.5° | 117.0° |
H3 | C1 | H4 | 109.5° | 109.4° |
H11 | C13 | H12 | 109.5° | 115.5° |
H13 | C12 | H14 | 109.5° | 115.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N | C16 | N1 | H5 | 180.0° | 179.9° |
C16 | N | C4 | C5 | 176.5° | 179.9° |
C16 | N | C4 | C3 | 1.7° | 0.0° |
N | C16 | N1 | C2 | 0.9° | 0.1° |
C4 | N | C16 | N1 | 0.5° | 0.1° |
N | C4 | C5 | C3 | 178.4° | 179.9° |
N | C4 | C5 | C6 | 176.9° | 179.9° |
N | C4 | C3 | C2 | 1.4° | 0.1° |
N | C4 | C3 | S1 | 178.3° | 180.0° |
N | C4 | C5 | H1 | 3.1° | 0.0° |
C4 | N | C16 | H5 | 179.4° | 180.0° |
C16 | N1 | C2 | C3 | 1.3° | 0.0° |
C16 | N1 | C2 | S | 178.5° | 180.0° |
C9 | C8 | C7 | H9 | 180.0° | 179.4° |
C8 | C9 | C10 | H8 | 180.0° | 179.8° |
C9 | C8 | C7 | C6 | 176.7° | 179.7° |
C9 | C8 | C7 | C15 | 0.2° | 0.6° |
C8 | C9 | C10 | C11 | 176.9° | 179.7° |
C8 | C9 | C10 | C14 | 1.1° | 0.3° |
C7 | C8 | C9 | C10 | 0.8° | 0.6° |
C8 | C7 | C6 | C5 | 0.8° | 0.2° |
C8 | C7 | C6 | C15 | 176.8° | 179.7° |
C8 | C7 | C6 | S1 | 177.5° | 179.7° |
C8 | C7 | C15 | C14 | 0.8° | 0.3° |
C8 | C7 | C15 | H6 | 179.2° | 179.7° |
C7 | C8 | C9 | H8 | 179.2° | 179.7° |
C9 | C10 | C11 | C14 | 178.0° | 180.0° |
C9 | C10 | C11 | C12 | 146.7° | 60.0° |
C9 | C10 | C11 | C13 | 143.1° | 8.6° |
C9 | C10 | C14 | C15 | 0.5° | 0.0° |
C9 | C10 | C14 | H7 | 179.5° | 179.9° |
C10 | C9 | C8 | H9 | 179.2° | 180.0° |
C9 | C10 | C11 | H10 | 1.5° | 154.3° |
C4 | C5 | C6 | H1 | 180.0° | 180.0° |
C4 | C5 | C6 | C7 | 176.3° | 180.0° |
C4 | C5 | C6 | S1 | 2.1° | 0.1° |
C5 | C4 | C3 | C2 | 177.1° | 180.0° |
C5 | C4 | C3 | S1 | 0.2° | 0.1° |
C6 | C5 | C4 | C3 | 1.5° | 0.0° |
C5 | C6 | C7 | S1 | 178.3° | 179.9° |
C5 | C6 | C7 | C15 | 176.0° | 179.9° |
C5 | C6 | S1 | C3 | 1.6° | 0.1° |
C4 | C3 | S1 | C6 | 0.8° | 0.1° |
C4 | C3 | C2 | N1 | 0.2° | 0.1° |
C4 | C3 | C2 | S1 | 176.4° | 179.9° |
C4 | C3 | C2 | S | 177.5° | 179.9° |
C3 | C4 | C5 | H1 | 178.5° | 180.0° |
C7 | C6 | S1 | C3 | 176.9° | 180.0° |
C6 | C7 | C15 | C14 | 176.0° | 180.0° |
C7 | C6 | C5 | H1 | 3.7° | 0.0° |
C6 | C7 | C15 | H6 | 4.0° | 0.0° |
C6 | C7 | C8 | H9 | 3.4° | 0.3° |
S1 | C6 | C7 | C15 | 5.7° | 0.0° |
C6 | S1 | C3 | C2 | 175.6° | 180.0° |
S1 | C6 | C5 | H1 | 177.9° | 180.0° |
C7 | C15 | C14 | C10 | 0.5° | 0.0° |
C7 | C15 | C14 | H6 | 180.0° | 180.0° |
C7 | C15 | C14 | H7 | 179.5° | 179.9° |
C15 | C7 | C8 | H9 | 179.8° | 180.0° |
N1 | C2 | C3 | S | 177.3° | 180.0° |
N1 | C2 | C3 | S1 | 176.1° | 180.0° |
N1 | C2 | S | C1 | 2.1° | 0.0° |
C2 | N1 | C16 | H5 | 179.1° | 180.0° |
C10 | C11 | C12 | C13 | 109.9° | 107.5° |
C10 | C11 | C12 | H10 | 145.0° | 145.0° |
C10 | C11 | C13 | H10 | 144.6° | 145.0° |
C11 | C10 | C14 | C15 | 177.5° | 180.0° |
C11 | C10 | C14 | H7 | 2.5° | 0.0° |
C11 | C10 | C9 | H8 | 3.1° | 0.0° |
C10 | C11 | C13 | H11 | 0.7° | 0.0° |
C10 | C11 | C13 | H12 | 140.1° | 145.0° |
C10 | C11 | C12 | H13 | 140.5° | 145.0° |
C10 | C11 | C12 | H14 | 0.2° | 0.0° |
C14 | C10 | C11 | C12 | 35.4° | 120.0° |
C14 | C10 | C11 | C13 | 34.9° | 171.4° |
C10 | C14 | C15 | H7 | 180.0° | 179.9° |
C10 | C14 | C15 | H6 | 179.5° | 180.0° |
C14 | C10 | C9 | H8 | 178.9° | 180.0° |
C14 | C10 | C11 | H10 | 179.5° | 25.7° |
C12 | C11 | C13 | H10 | 105.1° | 107.5° |
C11 | C12 | C13 | H13 | 109.6° | 107.5° |
C11 | C12 | C13 | H14 | 109.6° | 107.5° |
C12 | C11 | C13 | H11 | 109.6° | 107.5° |
C12 | C11 | C13 | H12 | 109.6° | 107.5° |
C11 | C12 | H13 | H14 | 144.4° | 145.7° |
C11 | C13 | H11 | H12 | 144.4° | 145.7° |
C3 | C2 | S | C1 | 179.4° | 180.0° |
S1 | C3 | C2 | S | 1.1° | 0.0° |
C12 | C13 | H11 | H12 | 144.4° | 145.7° |
C13 | C12 | H13 | H14 | 144.4° | 145.7° |
C2 | S | C1 | C | 174.3° | 180.0° |
C2 | S | C1 | H3 | 53.9° | 60.0° |
C2 | S | C1 | H4 | 65.4° | 60.0° |
S | C1 | C | H3 | 120.3° | 120.0° |
S | C1 | C | H4 | 120.3° | 120.0° |
S | C1 | C | O1 | 173.1° | 0.0° |
S | C1 | C | O | 7.4° | 180.0° |
S | C1 | H3 | H4 | 119.0° | 120.0° |
C1 | C | O1 | O | 179.5° | 180.0° |
C1 | C | O | H2 | 179.5° | 180.0° |
C | C1 | H3 | H4 | 119.1° | 119.9° |
O1 | C | O | H2 | 0.0° | 0.1° |
O1 | C | C1 | H3 | 52.7° | 120.0° |
O1 | C | C1 | H4 | 66.6° | 120.0° |
O | C | C1 | H3 | 127.7° | 59.9° |
O | C | C1 | H4 | 112.9° | 60.0° |
H6 | C15 | C14 | H7 | 0.5° | 0.1° |
H8 | C9 | C8 | H9 | 0.8° | 0.2° |
H10 | C11 | C13 | H11 | 145.3° | 145.0° |
H10 | C11 | C13 | H12 | 4.5° | 0.0° |
H10 | C11 | C12 | H13 | 4.5° | 0.0° |
H10 | C11 | C12 | H14 | 145.3° | 145.0° |
H11 | C13 | C12 | H13 | 140.7° | 145.0° |
H11 | C13 | C12 | H14 | 0.0° | 0.0° |
H12 | C13 | C12 | H13 | 0.0° | 0.0° |
H12 | C13 | C12 | H14 | 140.7° | 145.0° |